Vibrational Analysis of Semicrystalline Polyethylene Using Molecular Dynamics Simulation
| Autor: | Jan Andzelm, Gregory C. Rutledge, Alexander L. Brayton, In-Chul Yeh |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Polymers and Plastics Infrared 02 engineering and technology 010402 general chemistry 01 natural sciences Molecular physics Force field (chemistry) Inorganic Chemistry Condensed Matter::Materials Science chemistry.chemical_compound symbols.namesake Molecular dynamics Crystallinity Computational chemistry Materials Chemistry Lamellar structure chemistry.chemical_classification Quantitative Biology::Biomolecules Organic Chemistry Polymer Polyethylene 021001 nanoscience & nanotechnology 0104 chemical sciences Condensed Matter::Soft Condensed Matter chemistry symbols 0210 nano-technology Raman spectroscopy |
| Zdroj: | Macromolecules. 50:6690-6701 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/acs.macromol.7b00995 |
| Popis: | The vibrational spectra of semicrystalline polyethylene and its distinct domains were investigated using molecular dynamics (MD) simulations. A method for the vibrational analysis of the domains within the lamellar stack model of semicrystalline polymers has been developed and demonstrated on semicrystalline polyethylene using force fields having either united atom (UA) or explicit atom (EA) detail. In the UA description, the calculated vibrational spectra were found to differ from the observed skeletal vibrations of polyethylene with the force field used in this work. Therefore, a modified UA force field with different stretching and bending force constants is proposed, which was found to reproduce the observed frequencies of the skeletal vibrations. In the EA description, the vibrational spectra of semicrystalline polyethylene were in satisfactory agreement with typical infrared and Raman signatures of polyethylene melts and crystals. Experimental interpretations regarding the assignment of peaks in the... |
| Databáze: | OpenAIRE |
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